1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone

C14H16ClNO2S — CID 114247509

IUPAC1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone
SMILESO=C(CN1CC2CC3CC2C1C3O)c1ccc(Cl)s1
InChIInChI=1S/C14H16ClNO2S/c15-12-2-1-11(19-12)10(17)6-16-5-8-3-7-4-9(8)13(16)14(7)18/h1-2,7-9,13-14,18H,3-6H2
InChIKeyQPKIOUCYOCFFQV-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.29
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone (PubChem CID 114247509) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone
PubChem CID114247509
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone
SMILESO=C(CN1CC2CC3CC2C1C3O)c1ccc(Cl)s1
InChIInChI=1S/C14H16ClNO2S/c15-12-2-1-11(19-12)10(17)6-16-5-8-3-7-4-9(8)13(16)14(7)18/h1-2,7-9,13-14,18H,3-6H2
InChIKeyQPKIOUCYOCFFQV-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone (CID 114247509) is 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone is O=C(CN1CC2CC3CC2C1C3O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone?
The InChIKey is QPKIOUCYOCFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c15-12-2-1-11(19-12)10(17)6-16-5-8-3-7-4-9(8)13(16)14(7)18/h1-2,7-9,13-14,18H,3-6H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone has a molecular weight of 297.81 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethanone is sourced from PubChem (CID 114247509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).